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Explores the trends and challenges in modeling complex molecular systems using hierarchical multi-scale approaches, covering length-time scales, atomistic simulations, and force matching techniques.
Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.
Explores quantum correlation functions and their role in molecular dynamics simulations, including the reconstruction of standard correlation functions from Kubo-transformed ones.
Explores the evolution of biomolecular simulations, emphasizing accurate models, increased sampling, and the transformative role of simulations in predicting experimental outcomes.
Explores computer simulations in cell biology, focusing on Molecular Dynamics and Monte Carlo, to gain insights into complex biological systems and their limitations.
